High Quality Content by WIKIPEDIA articles! In chemistry, molecular orbital theory (MO theory) is a method for determining molecular structure in which electrons are not assigned to individual bonds between atoms, but are treated as moving under the influence of the nuclei in the whole molecule. In this theory, each molecule has a set of molecular orbitals, in which it is assumed that the molecular orbital wave function f may be written as a simple weighted sum of the n constituent atomic orbitals i, according to the following equation:
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